N-[(10S)-3,4,5-trimethoxy-13-oxo-14-[(propan-2-yl)amino]tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 210428
• Molecular Formular: C24H30N2O5
• Molecular Mass: 426.5054
• Monoisotopic Mass: 426.21547207
• SMILES: c12c(cc(=O)c(cc2)NC(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C24H30N2O5/c1-13(2)25-19-10-8-16-17(12-20(19)28)18(26-14(3)27)9-7-15-11-21(29-4)23(30-5)24(31-6)22(15)16/h8,10-13,18H,7,9H2,1-6H3,(H,25,28)(H,26,27)/t18-/m0/s1
• InChIKey: JOTRMFXMUYKPIU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-[(propan-2-yl)amino]tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-(isopropylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164266338
• PubChem CID: 7093844

CALCULATED PROPERTIES

• Acid pKa: 15.237631
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.905683
• LogD (pH = 7.4): 1.9177871
• Log P: 1.9179436
• Molar Refractivity: 122.2239 cm^3
• Polarizability: 45.820217 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds